Study on the reaction paths of Π electron soot nucleation

Hong Bo Zhang, Tan Jin He, Chung K. Law, Xiao Qing You

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Due to the multi-radical characteristics, two polycyclic aromatic hydrocarbon (PAH) moleculesmay form a dimer through their Π electrons, which leads to soot nuclcuation. In this work, we studied the reaction paths of Π electron soot nucleation using quantum-chemical methods, and obtained the potential energy surface of the open-shell singlet reaction path, which showsthe reaction energy barriers are lower than the energy of the reactants, because of the multi-radical characteristic and the dispersion force of the PAHs. Hence, the reactions of Π electron soot nucleation are fast. Finally, the open-shell singlet reaction path was compared with the closed-shell singlet path to demonstrate the important role of the Π electrons in this soot nucleation process.

Original languageEnglish (US)
Pages (from-to)891-895
Number of pages5
JournalKung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics
Issue number4
StatePublished - Apr 1 2016

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanical Engineering


  • Dimerization
  • Multi-radical characteristic
  • Nucleation
  • Open-shell singlet
  • Potential energy surface
  • Soot
  • Π electrons


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